Materials Data on Ba2Ca(BO2)6 by Materials Project

doi:10.17188/1308004

Title: Materials Data on Ba2Ca(BO2)6 by Materials Project

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Abstract

Ba2Ca(B3O6)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.01 Å. Ca2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.39 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one B3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-8271

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ba2Ca(BO2)6; B-Ba-Ca-O

OSTI Identifier:: 1308004

DOI:: https://doi.org/10.17188/1308004

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                    The Materials Project. Materials Data on Ba2Ca(BO2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308004.

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                    The Materials Project. Materials Data on Ba2Ca(BO2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308004

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                    The Materials Project. 2020.  
"Materials Data on Ba2Ca(BO2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308004.  https://www.osti.gov/servlets/purl/1308004. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1308004,

  title        = {Materials Data on Ba2Ca(BO2)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Ca(B3O6)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.01 Å. Ca2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.39 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one B3+ atom.},

  doi          = {10.17188/1308004},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1308004

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